E-Dissertationen: Browsing E-Dissertationen by Subject "Quantenchemie"
Now showing items 1-18 of 18
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Computational Electrochemistry of 3d Transition Metal Complexes
Neugebauer, Hagen (2024-02-05)The topic of this thesis is the computational quantum chemical (QC) description of homogeneous first-row (3d) transition metal (TM) electrocatalysis. This branch of chemistry holds great potential for employing Earth-abundant ... -
Computational Modeling of Complex Chemical Transformations in Homogeneous Catalysis
Harden, Ingolf (2023-09-18)Catalysis is involved in most manufactured products and hence it is highly important for supplying the society with energy, food, pharmaceuticals and other goods. In recent years, increasing attention has been paid to the ... -
Development of Efficient and Accurate Approximations to Single Reference Correlation Methods using Pair Natural Orbitals
Hansen, Andreas (2012-09-14)Computational chemistry greatly enhances the scientific analysis of experiments and can predict quantities that are experimentally not accessible. However, there is still no approximate method available that is both efficient ... -
Development of New Multistate Multireference Perturbation Theory Methods and Their Application
Lang, Lucas (2020-07-14)The present work is concerned with the development and application of two new multistate multireference perturbation theory methods, which can simultaneously provide several states that are allowed to mix under the influence ... -
Domain-Based Local Pair Natural Orbital Second-Order Møller-Plesset Perturbation Theory, and the Development of its Analytical Gradient
Pinski, Peter (2020-08-18)Dynamic electron correlation methods are known to have a computational cost that scales with a high power of the system size: for example, <em>O</em>(<em>N</em><sup>5</sup>) for second-order Møller-Plesset perturbation ... -
Efficient approximations for the ab initio calculation of nuclear magnetic resonance shielding tensors
Stoychev, Georgi Lazarov (2022-02-02)Nuclear magnetic resonance (NMR) spectroscopy is an essential analytic technique in chemical, pharmaceutical, and biomedical research and materials sciences. The information that NMR provides about the molecular structure ... -
Elektronenstruktur von Molekülkristallen: Anwendung quantenchemischer Methoden und Entwicklung neuer Modelle
Peintinger, Michael F. (2013-10-30)Im Rahmen dieser Arbeit wurden bewährte periodische und moderne Multireferenz- Methoden zur Beschreibung der Elektronenstruktur von Molekülkristallen angewendet sowie ein alternativer Ansatz, das <em>ab initio</em> zyklische ... -
Evaluation and Application of Efficient Quantum Chemical Methods for Sophisticated Simulation of Inorganic Molecular Chemistry
Bursch, Markus (2021-12-16)This thesis is devoted to the evaluation and application of efficient quantum chemical methods for the simulation of inorganic molecular chemistry. These methods include dispersion corrected density functional theory (DFT-D) ... -
Evaluation and Development of Quantum Chemical Methodologies for Noncovalent Interactions and Supramolecular Thermochemistry
Sure, Rebecca (2016-02-24)This thesis focuses on the application and development of electronic structure methods for noncovalent interactions in general and the evaluation of multilevel methodologies for an accurate description of supramolecular ... -
From Density Functional Theory to Tight Binding: Development of Robust and Efficient Quantum Chemistry Methods
Ehlert, Sebastian (2022-12-07)The main topics of this thesis are efficient quantum chemical methods, their development, and the verification using existing and newly devised benchmark sets. The spectrum of quantum chemical methods discussed here includes ... -
Internally Contracted Multireference Coupled-Cluster Theories With Automated Code Generation
Lechner, Marvin Harald (2023-05-22)Developing a coupled-cluster theory based on a multiconfigurational reference wave function still is one of the most challenging problems in quantum chemistry, both from a theoretical and implementational perspective. ... -
Katalytische Aktivität ternärer Übergangsmetalloxide
Bauerfeind, Katharina Charlotte Luise (2023-12-18)In dieser Arbeit wurden mittels quantenchemischer Methoden ternäre Übergangsmetalloxide, M<sub>x</sub>Ti<sub>1–x</sub>O<sub>2</sub> und ZnFe<sub>2</sub>O<sub>4</sub>, auf ihre Eignung als Katalysatoren für die Wasserspaltung ... -
Novel Methods for Molecular and Ionic Liquids: From Fundamentals to Applications as Electrolytes
Ingenmey, Johannes Carl Maria (2021-09-13)The trend towards sustainable technologies and processes requires the development of suitable solvents and electrolytes. In this regard, next to traditional molecular solvents, ionic liquids (ILs) are regarded as promising ... -
Quantenchemische Untersuchung der elektronischen Eigenschaften von Ferriten
Ulpe, Anna Christina (2021-06-21)Die vorliegende Arbeit befasst sich mit der theoretischen Untersuchung der optischen und elektronischen Eigenschaften von Spinell-Ferriten MFe<sub>2</sub>O<sub>4</sub> mit M = Mg, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn und ... -
Quantenchemische Untersuchung von Katalysator-Trägermaterialien
Laun, Joachim Sebastian (2023-07-24)Die vorliegende Arbeit beschreibt die Entwicklung und Anwendung quantenchemischer Methoden zur Untersuchung von Katalysator-Trägermaterialien für die saure Sauerstoff-Entwicklungs-Reaktion (OER). Im Rahmen einer nachhaltigen ... -
Quantum Chemical Calculation of Electron Ionization Mass Spectra
Bauer, Christoph (2018-03-06)This thesis reports the computation of electron ionization (EI) mass spectra using a method that combines statistical theory and molecular dynamics. Due to the complexity of the unimolecular reaction space, not all competing ... -
Response properties of open shell molecules and their application in studies of electron paramagnetic resonance parameters
Tran, Van Anh (2023-11-20)The synergy of experimental and theoretical investigations is highly powerful and is therefore utilized to gain a deeper understanding of (bio)chemical processes. Especially, molecular spectroscopy provides detailed ... -
Theoretical Studies of Nuclear Magnetic Resonance Chemical Shifts
Kleine Büning, Julius Benedikt (2024-05-21)Nuclear magnetic resonance (NMR) spectroscopy is among the most important analytical methods for the determination of the chemical structure of matter. Its versatile applicability leads to the necessity of reliable ...